A solvatochromatic approach to quantifying formulation effects on dermal permeability [0.03%]
溶剂变色法量化配方对透皮渗透性影响的理论研究
R E Baynes,X-R Xia,V Vijay et al.
R E Baynes et al.
Dermal risk assessments are most often concerned with the occupational and environmental exposure to a single chemical and then determining solute permeability through in vitro or in vivo experimentation with various animal models and/or co...
J L Tunkel,P H Howard
J L Tunkel
Synthesis, antimicrobial activity and QSAR studies of 2,5-disubstituted benzoxazoles [0.03%]
2,5-取代苯并恶唑的合成、抗菌活性及QSAR研究
M Arisoy,O Temiz-Arpaci,I Yildiz et al.
M Arisoy et al.
In this study, a new series of 2,5-disubstituted benzoxazoles was synthesized and their structures were elucidated by elemental analysis, MASS, (1)H-NMR, (13)C-NMR and IR spectral data. Newly and previously synthesized 2,5-disubstituted ben...
Application of QSARs and VFARs to the rapid risk assessment process at US EPA [0.03%]
QSAR和VFAR在美国EPA快速风险评估过程中的应用
C J Moudgal,D Young,T Nichols et al.
C J Moudgal et al.
With continued development of new chemicals and genetically engineered microbes as potential agents for terrorism and industrial development, there is a great need for the continued development and application of quantitative structure acti...
Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach [0.03%]
采用基于SMARTS模式的方法鉴定皮肤致敏毒作用机制
S J Enoch,J C Madden,M T D Cronin
S J Enoch
Skin sensitisation is a key endpoint under REACH as it is costly and its assessment currently has a high dependency on animal testing. In order to reduce both the cost and the numbers of animals tested, it is likely that (quantitative) stru...
Molecular graph fingerprint: a new molecular structural characterization method for the modelling and prediction of chromatographic retention behaviour of several persistent organic pollutants [0.03%]
分子图指纹：一种表征持久性有机污染物色谱保留行为的新方法
S Yang,F Tian,Z Li
S Yang
How to extract and characterize information on molecular microstructures is deemed to be the key task to accurately simulate and predict molecular properties. In terms of atomic attributes, atoms in a molecule are divided into three levels....
QSPR checking and validation: a case study with hydroxy radical reaction rate constant [0.03%]
QSPR检验与验证：以羟基自由基反应速率常数为例的研究
D M Hawkins,J J Kraker,S C Basak et al.
D M Hawkins et al.
Traditionally, QSAR and QSPR models have been fitted by splitting the available compounds into separate learning and validation sets. The model is then fitted to the learning set and assessed using the validation set. Cross-validation (CV) ...
An evaluation of the implementation of the Cramer classification scheme in the Toxtree software [0.03%]
Cramer分类系统在Toxtree软件中实现的效果评估
G Patlewicz,N Jeliazkova,R J Safford et al.
G Patlewicz et al.
Risk assessment for most human health effects is based on the threshold of a toxicological effect, usually derived from animal experiments. The Threshold of Toxicological Concern (TTC) is a concept that refers to the establishment of a leve...
ExPlain: finding upstream drug targets in disease gene regulatory networks [0.03%]
基于疾病的基因调控网络寻找上游药物靶点
A Kel,N Voss,T Valeev et al.
A Kel et al.
Different signal transduction pathways leading to the activation of transcription factors (TFs) converge at key molecules that master the regulation of many cellular processes. Such crossroads of signalling networks often appear as "Achille...
Prediction of atmospheric degradation data for POPs by gene expression programming [0.03%]
基因表达编程预测持久性有机污染物的大气降解数据
F Luan,H Z Si,H T Liu et al.
F Luan et al.
Quantitative structure-activity relationship models for the prediction of the mean and the maximum atmospheric degradation half-life values of persistent organic pollutants were developed based on the linear heuristic method (HM) and non-li...